Small-Molecule Docking Review in a Crystal-Defined Pocket
Graphical abstract
Summary
A crystal ligand or known pocket constrains the search space before pose geometry and key contacts are reviewed. The graphical abstract aligns representative poses, key contacts and cross-condition comparisons so interaction patterns can be reviewed quickly. The combined results establish pose priorities and actionable interaction leads. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
Results
Figure 1, based on the ligand-proteinbinding mode obtained by pairing; A-B: 3D mode of action of small molecule proteins, green lines represent the action of hydrogen bonds; C: 2D mode for small molecules and proteins.
This figure presents the principal structures and trends in “Results” and connects them to the case-level ranking and result interpretation.
Full case PDF
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